[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate

C27H45NO7 — CID 146233455

IUPAC[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\C(C)C(C)O)C(OC(=O)C1CCCN1C(=O)C(=O)C1(O)OC(C(C)C)CCC1C)C(C)C
InChIInChI=1S/C27H45NO7/c1-15(2)22-12-11-19(7)27(33,35-22)24(30)25(31)28-13-9-10-21(28)26(32)34-23(16(3)4)18(6)14-17(5)20(8)29/h14-17,19-23,29,33H,9-13H2,1-8H3/b18-14+
InChIKeyGWBOCFUGEYJXMM-NBVRZTHBSA-N
MW495.66 g/mol
LogP3.24
Rot. Bonds9

About [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate

[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 146233455) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
PubChem CID146233455
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\C(C)C(C)O)C(OC(=O)C1CCCN1C(=O)C(=O)C1(O)OC(C(C)C)CCC1C)C(C)C
InChIInChI=1S/C27H45NO7/c1-15(2)22-12-11-19(7)27(33,35-22)24(30)25(31)28-13-9-10-21(28)26(32)34-23(16(3)4)18(6)14-17(5)20(8)29/h14-17,19-23,29,33H,9-13H2,1-8H3/b18-14+
InChIKeyGWBOCFUGEYJXMM-NBVRZTHBSA-N
XLogP3.24
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121479731
[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 121479728
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 166735762
[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 167061883
[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 158698803
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118443
1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119136

Frequently Asked Questions

What is the IUPAC name of [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate (CID 146233455) is [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate is C/C(=C\C(C)C(C)O)C(OC(=O)C1CCCN1C(=O)C(=O)C1(O)OC(C(C)C)CCC1C)C(C)C.
What is the InChIKey of [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is GWBOCFUGEYJXMM-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H45NO7/c1-15(2)22-12-11-19(7)27(33,35-22)24(30)25(31)28-13-9-10-21(28)26(32)34-23(16(3)4)18(6)14-17(5)20(8)29/h14-17,19-23,29,33H,9-13H2,1-8H3/b18-14+.
What are the key properties of [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146233455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).